11005
-OEChem-03052306253D
44 43 0 0 0 0 0 0 0999 V2000
-8.2750 0.6505 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2651 -1.3804 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 0.4532 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 -0.3743 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -0.4439 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7675 0.5253 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 0.3867 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -0.2518 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 -0.4630 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.5959 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8738 0.3143 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6482 -0.2336 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1431 -0.5389 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9037 0.6403 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4200 0.2795 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 -0.1599 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7638 1.0651 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7840 1.1416 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 -1.0012 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 -1.0480 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 -1.1183 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 -1.0703 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 1.1748 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7301 1.1838 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2835 1.0359 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 1.0462 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0739 -0.9476 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1394 -0.8707 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5188 -1.1528 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -1.0878 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 1.1834 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3663 1.3129 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9293 0.9838 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8516 0.9603 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6475 -0.8643 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6718 -0.9152 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0862 -1.2222 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1946 -1.1615 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9200 1.2598 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 1.2962 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5283 0.9508 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4182 0.8848 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2931 -0.3798 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1106 0.1378 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11005
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
373
382
378
307
180
3
231
286
33
346
215
331
393
151
279
250
275
10
106
62
16
173
263
110
73
109
11
120
17
338
269
104
255
113
105
372
128
72
146
34
89
86
397
46
91
391
25
22
63
359
52
178
186
56
267
217
283
148
140
216
139
400
203
15
236
392
294
147
122
227
277
245
83
333
57
243
137
403
386
183
191
78
369
246
126
320
288
111
59
196
176
116
349
30
264
41
371
368
249
195
301
334
233
131
9
170
242
37
308
256
290
5
67
60
48
303
77
219
39
257
74
76
253
379
35
64
45
344
58
71
157
185
396
121
159
404
329
201
209
296
280
188
232
348
299
291
375
305
174
337
332
343
394
112
328
175
258
298
221
224
31
268
162
115
205
223
150
55
199
103
27
100
107
362
399
272
356
172
47
353
32
36
214
80
237
134
98
293
311
313
97
161
96
18
312
50
270
407
88
304
374
123
6
40
318
118
395
129
179
212
384
261
202
327
336
350
342
335
197
190
361
251
385
156
339
189
69
81
408
194
200
204
90
259
85
38
282
127
405
138
99
54
225
213
281
125
278
23
130
92
171
181
29
192
169
87
230
79
252
254
402
61
68
330
284
26
234
240
163
53
239
271
376
365
143
182
300
367
355
210
166
7
341
410
295
101
132
310
247
297
155
345
366
302
314
21
2
226
66
387
165
117
323
164
49
319
119
354
241
347
198
266
82
206
306
315
325
24
401
358
248
51
14
177
94
136
19
4
220
322
28
42
84
102
75
95
352
390
8
357
13
363
409
184
222
44
321
381
142
12
168
133
149
108
152
398
273
235
360
326
187
388
43
153
65
141
406
276
389
154
340
208
93
364
262
228
265
238
229
20
145
383
260
370
309
144
351
193
160
316
380
285
167
377
274
211
207
317
218
411
124
114
289
135
292
70
244
287
324
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00002AFD00000001
> <PUBCHEM_MMFF94_ENERGY>
-0.0839
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356
> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343023294557324777
12091667 2 17530684304246806301
13533116 47 17023171696152319512
13885169 127 18412545384083924545
14123256 10 18410575080373386372
14251764 18 17748823007996172146
14251764 46 18410575084663078915
16120349 18 17822294630756178468
17834076 25 18410292510180021729
18006028 8 18413107259979257528
21150785 3 17530684307787367132
21315763 28 18409448081414274148
22224240 67 17240763995417879698
232437 2 18411982468189697583
23521765 1 18341894090834051076
246663 6 17561084705026364884
28498 318 17131835348473580244
33684 2 18410573980856483848
4325135 7 18261110772671145334
59567204 34 18200876163756020865
67123 10 18409449198284742420
8209 1 18410573985156732384
> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.33
0.09
0
1.05
0.8
-0.65
0
0.1
-0.01
-0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
574.107
> <PUBCHEM_SHAPE_VOLUME>
203.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$